CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188486 (102793)

Formula C₇H₇O₂

MW 123.13

InChIKey XCSQXCKDEVRTHN-AIYPGVFSNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 17

Number_Heavy_Atoms 9

Number_Rings 1

Number_Bonds 17

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 1.01

logP 1.3474

PSA 37.3

MR 34.4728

ABS 0.85

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -94.43871

PM7_Total_Energy_ev -1546.06988

PM7_Electronic_Energy_ev -6703.07316

PM7_Dipole_Debye 10.64495

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -4.556

PM7_LUMO_Energy_ev 4.2

PM7_COSMO_Area_square_ang 154.38

PM7_COSMO_Volue_cubic_ang 149.68

PM7_Electron_Affinity_ev -4.2

PM7_Ionization_Energy_ev 4.556

PM7_Energy_Gap_ev 8.756

PM7_Global_Hardness_ev 4.378

PM7_Global_Softness_ev 0.2284148012791229

PM7_Chemical_Potential_ev -0.178

PM7_Electronigativity_ev 0.178

PM7_Back_Donation_Energy_ev -1.0945

PM7_Electrophilicity_ev 0.003618547281863865

OPENEYE_Name cyclohexa-1,4-diene-1-carboxylate

SMILES C1=CCC(=CC1)C(=O)[O-]

Canonical_SMILES OC(=O)C1=CCC=CC1

InChI 1/C7H8O2/c8-7(9)6-4-2-1-3-5-6/h1-2,5H,3-4H2,(H,8,9)/p-1/fC7H7O2/q-1

InChI_3D 1S/C7H8O2/c8-7(9)6-4-2-1-3-5-6/h1-2,5H,3-4H2,(H,8,9)

AuxInfo 1/1/N:1,2,6,7,3,4,5,8,9/E:(8,9)/F:m/E:m/rA:16nCCCCCCCO-OHHHHHHH/rB:d1;;d3;s4;s1s3;s2s4;s5;d5;s1;s2;s3;s6;s6;s7;s7;/rC:.8675,-.4975,0;1.735,0,0;0,1.0052,0;.8675,1.5129,0;.8675,2.5129,0;;1.735,1.0052,0;.0015,3.0129,0;1.7335,3.0129,0;.8675,-.9975,0;2.1676,-.2506,0;-.4337,1.2539,0;-.1701,-.4702,0;-.4925,.0863,0;1.9079,1.4744,0;2.2272,.9174,0;

Duplicates ChEBI188486

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188486.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188486.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188486.sdf

Formula	C₇H₇O₂
MW	123.13
InChIKey	XCSQXCKDEVRTHN-AIYPGVFSNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	17
Number_Heavy_Atoms	9
Number_Rings	1
Number_Bonds	17
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	1.01
logP	1.3474
PSA	37.3
MR	34.4728
ABS	0.85
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-94.43871
PM7_Total_Energy_ev	-1546.06988
PM7_Electronic_Energy_ev	-6703.07316
PM7_Dipole_Debye	10.64495
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-4.556
PM7_LUMO_Energy_ev	4.2
PM7_COSMO_Area_square_ang	154.38
PM7_COSMO_Volue_cubic_ang	149.68
PM7_Electron_Affinity_ev	-4.2
PM7_Ionization_Energy_ev	4.556
PM7_Energy_Gap_ev	8.756
PM7_Global_Hardness_ev	4.378
PM7_Global_Softness_ev	0.2284148012791229
PM7_Chemical_Potential_ev	-0.178
PM7_Electronigativity_ev	0.178
PM7_Back_Donation_Energy_ev	-1.0945
PM7_Electrophilicity_ev	0.003618547281863865
OPENEYE_Name	cyclohexa-1,4-diene-1-carboxylate
SMILES	C1=CCC(=CC1)C(=O)[O-]
Canonical_SMILES	OC(=O)C1=CCC=CC1
InChI	1/C7H8O2/c8-7(9)6-4-2-1-3-5-6/h1-2,5H,3-4H2,(H,8,9)/p-1/fC7H7O2/q-1
InChI_3D	1S/C7H8O2/c8-7(9)6-4-2-1-3-5-6/h1-2,5H,3-4H2,(H,8,9)
AuxInfo	1/1/N:1,2,6,7,3,4,5,8,9/E:(8,9)/F:m/E:m/rA:16nCCCCCCCO-OHHHHHHH/rB:d1;;d3;s4;s1s3;s2s4;s5;d5;s1;s2;s3;s6;s6;s7;s7;/rC:.8675,-.4975,0;1.735,0,0;0,1.0052,0;.8675,1.5129,0;.8675,2.5129,0;;1.735,1.0052,0;.0015,3.0129,0;1.7335,3.0129,0;.8675,-.9975,0;2.1676,-.2506,0;-.4337,1.2539,0;-.1701,-.4702,0;-.4925,.0863,0;1.9079,1.4744,0;2.2272,.9174,0;
Duplicates	ChEBI188486
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188486.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188486.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188486.sdf